#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:18:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179809 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/05/7010504.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7010504
loop_
_publ_author_name
'Adams, Christopher J.'
'Anderson, Kirsty M.'
'Bartlett, Ian M.'
'Connelly, Neil G.'
'Orpen, A. Guy'
'Paget, Timothy J.'
'Phetmung, Hirihattaya'
'Smith, David W.'
_publ_section_title
;
 Molybdenum-based alkyne--isocyanide coupling reactions: synthesis of a
 reactive diiminometallacyclopentene complex
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1284
_journal_paper_doi               10.1039/b010018h
_journal_year                    2001
_chemical_formula_sum            'C61 H64 B2 Cl2 F8 Mo N4'
_chemical_formula_weight         1193.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.014(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.676(2)
_cell_length_b                   16.339(2)
_cell_length_c                   21.027(3)
_cell_measurement_reflns_used    154
_cell_measurement_temperature    173(2)
_cell_volume                     5725.7(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens CCD area detector'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30322
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.918470
_exptl_absorpt_correction_T_min  0.743197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         10066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0744P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                6487
_reflns_number_total             10066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b010018h.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5725.5(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7010504
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.31067(2) 0.691718(19) 0.356284(16) 0.02362(11) Uani 1 1 d . . .
N1 N 0.2982(2) 0.4945(2) 0.37948(17) 0.0358(9) Uani 1 1 d . . .
N2 N 0.4159(2) 0.7148(2) 0.48944(16) 0.0313(8) Uani 1 1 d . . .
N3 N 0.1326(2) 0.6696(2) 0.28598(16) 0.0362(9) Uani 1 1 d . . .
N4 N 0.2498(2) 0.8825(2) 0.37049(17) 0.0290(8) Uani 1 1 d . . .
C1 C 0.4473(2) 0.6953(2) 0.32391(18) 0.0280(9) Uani 1 1 d . . .
C2 C 0.4101(2) 0.6316(2) 0.28839(19) 0.0289(9) Uani 1 1 d . . .
C3 C 0.3464(2) 0.6656(2) 0.25056(18) 0.0280(9) Uani 1 1 d . . .
C4 C 0.3448(2) 0.7526(2) 0.26182(18) 0.0280(9) Uani 1 1 d . . .
H4 H 0.280(2) 0.897(2) 0.3379(19) 0.032(12) Uiso 1 1 d . . .
C5 C 0.4075(2) 0.7715(2) 0.30747(18) 0.0275(9) Uani 1 1 d . . .
C6 C 0.5250(2) 0.6870(3) 0.3616(2) 0.0384(10) Uani 1 1 d . . .
H6A H 0.5699 0.6915 0.3330 0.058 Uiso 1 1 calc R . .
H6B H 0.5268 0.6336 0.3828 0.058 Uiso 1 1 calc R . .
H6C H 0.5289 0.7305 0.3936 0.058 Uiso 1 1 calc R . .
C7 C 0.4416(3) 0.5466(2) 0.2845(2) 0.0383(11) Uani 1 1 d . . .
H7A H 0.4816 0.5438 0.2515 0.058 Uiso 1 1 calc R . .
H7B H 0.3974 0.5090 0.2738 0.058 Uiso 1 1 calc R . .
H7C H 0.4666 0.5311 0.3256 0.058 Uiso 1 1 calc R . .
C8 C 0.3013(3) 0.6229(3) 0.19703(19) 0.0384(11) Uani 1 1 d . . .
H8A H 0.3340 0.6226 0.1592 0.058 Uiso 1 1 calc R . .
H8B H 0.2508 0.6517 0.1875 0.058 Uiso 1 1 calc R . .
H8C H 0.2899 0.5664 0.2096 0.058 Uiso 1 1 calc R . .
C9 C 0.2987(3) 0.8124(3) 0.2202(2) 0.0386(10) Uani 1 1 d . . .
H9A H 0.3302 0.8263 0.1833 0.058 Uiso 1 1 calc R . .
H9B H 0.2881 0.8622 0.2446 0.058 Uiso 1 1 calc R . .
H9C H 0.2477 0.7877 0.2058 0.058 Uiso 1 1 calc R . .
C10 C 0.4379(3) 0.8542(2) 0.3253(2) 0.0357(10) Uani 1 1 d . . .
H10C H 0.4785 0.8713 0.2955 0.054 Uiso 1 1 calc R . .
H10D H 0.4619 0.8525 0.3685 0.054 Uiso 1 1 calc R . .
H10E H 0.3933 0.8933 0.3238 0.054 Uiso 1 1 calc R . .
C11 C 0.3038(3) 0.5643(3) 0.37306(19) 0.0319(10) Uani 1 1 d . . .
C12 C 0.2913(3) 0.4079(2) 0.3787(2) 0.0340(10) Uani 1 1 d . . .
C13 C 0.2635(3) 0.3719(3) 0.3223(2) 0.0384(11) Uani 1 1 d . . .
C14 C 0.2634(3) 0.2859(3) 0.3211(2) 0.0431(12) Uani 1 1 d . . .
H14A H 0.2466 0.2579 0.2834 0.052 Uiso 1 1 calc R . .
C15 C 0.2876(3) 0.2420(3) 0.3743(2) 0.0463(12) Uani 1 1 d . . .
H15A H 0.2880 0.1840 0.3724 0.056 Uiso 1 1 calc R . .
C16 C 0.3111(3) 0.2804(3) 0.4298(2) 0.0423(12) Uani 1 1 d . . .
H16A H 0.3253 0.2484 0.4662 0.051 Uiso 1 1 calc R . .
C17 C 0.3147(3) 0.3651(3) 0.4340(2) 0.0376(11) Uani 1 1 d . . .
C18 C 0.3393(3) 0.4083(3) 0.4938(2) 0.0501(13) Uani 1 1 d . . .
H18A H 0.3533 0.3680 0.5269 0.075 Uiso 1 1 calc R . .
H18B H 0.2949 0.4424 0.5077 0.075 Uiso 1 1 calc R . .
H18C H 0.3861 0.4428 0.4862 0.075 Uiso 1 1 calc R . .
C19 C 0.2367(3) 0.4190(3) 0.2647(2) 0.0536(14) Uani 1 1 d . . .
H19A H 0.2405 0.4778 0.2737 0.080 Uiso 1 1 calc R . .
H19B H 0.1809 0.4049 0.2532 0.080 Uiso 1 1 calc R . .
H19C H 0.2710 0.4054 0.2293 0.080 Uiso 1 1 calc R . .
C20 C 0.3830(2) 0.7064(2) 0.4409(2) 0.0291(9) Uani 1 1 d . . .
C21 C 0.4521(2) 0.7271(3) 0.55064(18) 0.0298(9) Uani 1 1 d . . .
C22 C 0.4654(2) 0.6583(2) 0.58942(19) 0.0316(10) Uani 1 1 d . . .
C23 C 0.4994(3) 0.6719(3) 0.6491(2) 0.0390(11) Uani 1 1 d . . .
H23A H 0.5092 0.6270 0.6770 0.047 Uiso 1 1 calc R . .
C24 C 0.5196(3) 0.7504(3) 0.6689(2) 0.0429(12) Uani 1 1 d . . .
H24A H 0.5431 0.7586 0.7103 0.052 Uiso 1 1 calc R . .
C25 C 0.5060(3) 0.8171(3) 0.6295(2) 0.0392(11) Uani 1 1 d . . .
H25A H 0.5206 0.8703 0.6439 0.047 Uiso 1 1 calc R . .
C26 C 0.4713(2) 0.8069(3) 0.5692(2) 0.0340(9) Uani 1 1 d . . .
C27 C 0.4434(3) 0.5734(3) 0.5666(2) 0.0445(12) Uani 1 1 d . . .
H27A H 0.4572 0.5336 0.6001 0.067 Uiso 1 1 calc R . .
H27B H 0.4732 0.5606 0.5285 0.067 Uiso 1 1 calc R . .
H27C H 0.3857 0.5709 0.5564 0.067 Uiso 1 1 calc R . .
C28 C 0.4562(3) 0.8779(3) 0.5251(2) 0.0502(13) Uani 1 1 d . . .
H28A H 0.4734 0.9287 0.5462 0.075 Uiso 1 1 calc R . .
H28B H 0.3988 0.8812 0.5137 0.075 Uiso 1 1 calc R . .
H28C H 0.4866 0.8702 0.4865 0.075 Uiso 1 1 calc R . .
C29 C 0.1958(3) 0.6786(2) 0.30937(18) 0.0277(9) Uani 1 1 d . . .
C30 C 0.0542(3) 0.6594(3) 0.2579(2) 0.0385(11) Uani 1 1 d . . .
C31 C 0.0121(3) 0.5877(3) 0.2708(2) 0.0479(13) Uani 1 1 d . . .
C32 C -0.0645(3) 0.5799(4) 0.2427(3) 0.0616(15) Uani 1 1 d . . .
H32A H -0.0948 0.5318 0.2501 0.074 Uiso 1 1 calc R . .
C33 C -0.0966(3) 0.6402(4) 0.2046(3) 0.0657(17) Uani 1 1 d . . .
H33A H -0.1492 0.6339 0.1864 0.079 Uiso 1 1 calc R . .
C34 C -0.0537(3) 0.7098(4) 0.1925(2) 0.0570(15) Uani 1 1 d . . .
H34A H -0.0772 0.7513 0.1662 0.068 Uiso 1 1 calc R . .
C35 C 0.0239(3) 0.7208(3) 0.2184(2) 0.0446(12) Uani 1 1 d . . .
C36 C 0.0725(3) 0.7942(3) 0.2003(3) 0.0596(15) Uani 1 1 d . . .
H36A H 0.1250 0.7922 0.2226 0.089 Uiso 1 1 calc R . .
H36B H 0.0443 0.8442 0.2122 0.089 Uiso 1 1 calc R . .
H36C H 0.0798 0.7939 0.1543 0.089 Uiso 1 1 calc R . .
C37 C 0.0444(4) 0.5210(4) 0.3136(3) 0.0743(18) Uani 1 1 d . . .
H37A H 0.0048 0.4769 0.3156 0.111 Uiso 1 1 calc R . .
H37B H 0.0552 0.5431 0.3564 0.111 Uiso 1 1 calc R . .
H37C H 0.0942 0.4995 0.2967 0.111 Uiso 1 1 calc R . .
C38 C 0.2559(2) 0.8059(2) 0.38949(18) 0.0270(9) Uani 1 1 d . . .
C39 C 0.2037(3) 0.9475(2) 0.39953(19) 0.0304(10) Uani 1 1 d . . .
C40 C 0.1206(3) 0.9412(2) 0.40061(19) 0.0320(10) Uani 1 1 d . . .
C41 C 0.0800(3) 0.9996(3) 0.4354(2) 0.0395(11) Uani 1 1 d . . .
H41A H 0.0235 0.9959 0.4384 0.047 Uiso 1 1 calc R . .
C42 C 0.1211(3) 1.0630(3) 0.4657(2) 0.0429(12) Uani 1 1 d . . .
H42A H 0.0928 1.1018 0.4899 0.051 Uiso 1 1 calc R . .
C43 C 0.2030(3) 1.0698(3) 0.4606(2) 0.0386(11) Uani 1 1 d . . .
H43A H 0.2303 1.1147 0.4802 0.046 Uiso 1 1 calc R . .
C44 C 0.2463(3) 1.0127(2) 0.42751(19) 0.0327(10) Uani 1 1 d . . .
C45 C 0.3356(3) 1.0205(3) 0.4239(2) 0.0400(11) Uani 1 1 d . . .
H45A H 0.3536 1.0701 0.4463 0.060 Uiso 1 1 calc R . .
H45B H 0.3502 1.0239 0.3792 0.060 Uiso 1 1 calc R . .
H45C H 0.3614 0.9726 0.4437 0.060 Uiso 1 1 calc R . .
C46 C 0.0729(3) 0.8755(3) 0.3653(2) 0.0426(11) Uani 1 1 d . . .
H46A H 0.1096 0.8393 0.3433 0.064 Uiso 1 1 calc R . .
H46B H 0.0357 0.9011 0.3342 0.064 Uiso 1 1 calc R . .
H46C H 0.0425 0.8436 0.3957 0.064 Uiso 1 1 calc R . .
C47 C 0.2292(2) 0.6904(2) 0.43800(18) 0.0270(9) Uani 1 1 d . . .
C48 C 0.2026(2) 0.6272(2) 0.48299(19) 0.0302(9) Uani 1 1 d . . .
C49 C 0.1518(3) 0.5643(3) 0.4635(2) 0.0511(13) Uani 1 1 d . . .
H49A H 0.1349 0.5604 0.4199 0.061 Uiso 1 1 calc R . .
C50 C 0.1252(3) 0.5072(3) 0.5065(3) 0.0592(15) Uani 1 1 d . . .
H50A H 0.0879 0.4663 0.4928 0.071 Uiso 1 1 calc R . .
C51 C 0.1526(3) 0.5092(3) 0.5690(2) 0.0482(13) Uani 1 1 d . . .
H51A H 0.1355 0.4690 0.5982 0.058 Uiso 1 1 calc R . .
C52 C 0.2044(3) 0.5693(3) 0.5886(2) 0.0415(11) Uani 1 1 d . . .
H52A H 0.2237 0.5708 0.6316 0.050 Uiso 1 1 calc R . .
C53 C 0.2292(3) 0.6287(2) 0.54592(19) 0.0356(10) Uani 1 1 d . . .
H53A H 0.2649 0.6707 0.5603 0.043 Uiso 1 1 calc R . .
C54 C 0.2170(2) 0.7726(2) 0.44480(18) 0.0270(9) Uani 1 1 d . . .
C55 C 0.1741(2) 0.8124(2) 0.49725(18) 0.0291(9) Uani 1 1 d . . .
C56 C 0.0972(3) 0.7864(3) 0.5116(2) 0.0352(10) Uani 1 1 d . . .
H56A H 0.0729 0.7428 0.4880 0.042 Uiso 1 1 calc R . .
C57 C 0.0558(3) 0.8230(3) 0.5596(2) 0.0442(12) Uani 1 1 d . . .
H57A H 0.0034 0.8050 0.5688 0.053 Uiso 1 1 calc R . .
C58 C 0.0916(3) 0.8867(3) 0.5944(2) 0.0444(12) Uani 1 1 d . . .
H58A H 0.0633 0.9122 0.6275 0.053 Uiso 1 1 calc R . .
C59 C 0.1676(3) 0.9125(3) 0.5812(2) 0.0380(11) Uani 1 1 d . . .
H59A H 0.1918 0.9560 0.6050 0.046 Uiso 1 1 calc R . .
C60 C 0.2090(3) 0.8753(2) 0.53315(19) 0.0332(10) Uani 1 1 d . . .
H60A H 0.2618 0.8930 0.5246 0.040 Uiso 1 1 calc R . .
B1 B 0.6876(3) 0.9488(3) 0.7699(3) 0.0399(13) Uani 1 1 d . . .
F1 F 0.6409(2) 0.8981(2) 0.73294(15) 0.0875(11) Uani 1 1 d . . .
F2 F 0.7379(2) 0.9056(2) 0.80889(19) 0.1047(14) Uani 1 1 d . . .
F3 F 0.63894(19) 0.99538(19) 0.80677(16) 0.0765(10) Uani 1 1 d . . .
F4 F 0.73293(19) 1.00050(16) 0.73267(14) 0.0629(8) Uani 1 1 d . . .
B101 B 0.3544(4) 1.1040(4) 0.6123(3) 0.0567(16) Uani 1 1 d . . .
F101 F 0.4077(3) 1.0407(3) 0.6134(3) 0.1468(19) Uani 1 1 d . . .
F102 F 0.3705(2) 1.1537(2) 0.56287(16) 0.0861(11) Uani 1 1 d . . .
F103 F 0.2774(2) 1.0772(3) 0.60824(17) 0.1177(16) Uani 1 1 d . . .
F104 F 0.36839(19) 1.1443(2) 0.66831(15) 0.0870(11) Uani 1 1 d . . .
C100 C -0.1825(4) 0.7375(4) 0.4008(3) 0.093(2) Uani 1 1 d . . .
H10A H -0.2153 0.6899 0.3868 0.112 Uiso 1 1 calc R . .
H10B H -0.2187 0.7852 0.4044 0.112 Uiso 1 1 calc R . .
Cl1 Cl -0.13671(15) 0.71663(11) 0.47577(11) 0.1141(7) Uani 1 1 d . . .
Cl2 Cl -0.11170(14) 0.75797(19) 0.34486(11) 0.1429(10) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Mo1 C20 90.23(14) . . ?
C11 Mo1 C29 85.71(15) . . ?
C20 Mo1 C29 150.57(16) . . ?
C11 Mo1 C38 139.10(16) . . ?
C20 Mo1 C38 82.44(14) . . ?
C29 Mo1 C38 81.75(14) . . ?
C11 Mo1 C47 79.86(15) . . ?
C20 Mo1 C47 72.49(14) . . ?
C29 Mo1 C47 78.10(14) . . ?
C38 Mo1 C47 59.52(14) . . ?
C11 Mo1 C4 125.69(14) . . ?
C20 Mo1 C4 121.39(15) . . ?
C29 Mo1 C4 83.69(14) . . ?
C38 Mo1 C4 91.44(14) . . ?
C47 Mo1 C4 147.41(14) . . ?
C11 Mo1 C5 131.56(15) . . ?
C20 Mo1 C5 85.66(14) . . ?
C29 Mo1 C5 118.38(14) . . ?
C38 Mo1 C5 88.12(14) . . ?
C47 Mo1 C5 142.42(14) . . ?
C4 Mo1 C5 35.77(13) . . ?
C11 Mo1 C3 89.77(14) . . ?
C20 Mo1 C3 130.80(15) . . ?
C29 Mo1 C3 78.39(14) . . ?
C38 Mo1 C3 124.96(14) . . ?
C47 Mo1 C3 154.91(14) . . ?
C4 Mo1 C3 35.93(13) . . ?
C5 Mo1 C3 59.12(13) . . ?
C11 Mo1 C1 97.39(15) . . ?
C20 Mo1 C1 73.66(14) . . ?
C29 Mo1 C1 135.76(14) . . ?
C38 Mo1 C1 118.50(14) . . ?
C47 Mo1 C1 146.02(13) . . ?
C4 Mo1 C1 58.74(13) . . ?
C5 Mo1 C1 35.50(13) . . ?
C3 Mo1 C1 57.59(13) . . ?
C11 Mo1 C2 75.08(15) . . ?
C20 Mo1 C2 99.11(14) . . ?
C29 Mo1 C2 107.90(14) . . ?
C38 Mo1 C2 145.79(14) . . ?
C47 Mo1 C2 153.57(13) . . ?
C4 Mo1 C2 58.38(13) . . ?
C5 Mo1 C2 58.16(14) . . ?
C3 Mo1 C2 34.36(13) . . ?
C1 Mo1 C2 33.96(13) . . ?
C11 N1 C12 172.6(4) . . ?
C20 N2 C21 176.6(4) . . ?
C29 N3 C30 179.1(4) . . ?
C38 N4 C39 127.0(4) . . ?
C2 C1 C5 108.6(3) . . ?
C2 C1 C6 124.6(4) . . ?
C5 C1 C6 125.7(4) . . ?
C2 C1 Mo1 74.2(2) . . ?
C5 C1 Mo1 70.0(2) . . ?
C6 C1 Mo1 131.1(3) . . ?
C1 C2 C3 108.3(3) . . ?
C1 C2 C7 124.6(4) . . ?
C3 C2 C7 126.4(4) . . ?
C1 C2 Mo1 71.8(2) . . ?
C3 C2 Mo1 70.0(2) . . ?
C7 C2 Mo1 131.2(3) . . ?
C2 C3 C4 108.2(3) . . ?
C2 C3 C8 125.7(4) . . ?
C4 C3 C8 124.7(4) . . ?
C2 C3 Mo1 75.6(2) . . ?
C4 C3 Mo1 70.1(2) . . ?
C8 C3 Mo1 130.8(3) . . ?
C5 C4 C3 107.8(3) . . ?
C5 C4 C9 126.7(3) . . ?
C3 C4 C9 123.9(3) . . ?
C5 C4 Mo1 73.3(2) . . ?
C3 C4 Mo1 73.9(2) . . ?
C9 C4 Mo1 130.0(3) . . ?
C4 C5 C1 107.0(3) . . ?
C4 C5 C10 127.0(4) . . ?
C1 C5 C10 124.9(3) . . ?
C4 C5 Mo1 71.0(2) . . ?
C1 C5 Mo1 74.5(2) . . ?
C10 C5 Mo1 129.0(3) . . ?
N1 C11 Mo1 176.8(4) . . ?
C13 C12 C17 124.9(4) . . ?
C13 C12 N1 117.1(4) . . ?
C17 C12 N1 117.9(4) . . ?
C12 C13 C14 116.0(4) . . ?
C12 C13 C19 123.8(4) . . ?
C14 C13 C19 120.2(4) . . ?
C15 C14 C13 120.5(4) . . ?
C16 C15 C14 121.3(4) . . ?
C15 C16 C17 121.4(4) . . ?
C16 C17 C12 115.8(4) . . ?
C16 C17 C18 122.5(4) . . ?
C12 C17 C18 121.7(4) . . ?
N2 C20 Mo1 174.0(4) . . ?
C26 C21 C22 123.8(4) . . ?
C26 C21 N2 118.2(4) . . ?
C22 C21 N2 118.0(4) . . ?
C23 C22 C21 116.9(4) . . ?
C23 C22 C27 121.8(4) . . ?
C21 C22 C27 121.3(4) . . ?
C22 C23 C24 120.8(4) . . ?
C25 C24 C23 121.0(4) . . ?
C24 C25 C26 120.6(4) . . ?
C25 C26 C21 116.9(4) . . ?
C25 C26 C28 121.9(4) . . ?
C21 C26 C28 121.1(4) . . ?
N3 C29 Mo1 177.3(4) . . ?
C35 C30 C31 123.2(4) . . ?
C35 C30 N3 118.3(4) . . ?
C31 C30 N3 118.5(4) . . ?
C32 C31 C30 117.0(5) . . ?
C32 C31 C37 119.4(5) . . ?
C30 C31 C37 123.6(4) . . ?
C33 C32 C31 121.1(5) . . ?
C32 C33 C34 120.7(5) . . ?
C33 C34 C35 121.0(5) . . ?
C30 C35 C34 117.0(5) . . ?
C30 C35 C36 122.6(4) . . ?
C34 C35 C36 120.2(5) . . ?
N4 C38 C54 124.4(4) . . ?
N4 C38 Mo1 137.6(3) . . ?
C54 C38 Mo1 97.9(2) . . ?
C40 C39 C44 122.7(4) . . ?
C40 C39 N4 119.6(4) . . ?
C44 C39 N4 117.6(4) . . ?
C39 C40 C41 117.5(4) . . ?
C39 C40 C46 123.4(4) . . ?
C41 C40 C46 119.1(4) . . ?
C42 C41 C40 120.8(4) . . ?
C43 C42 C41 120.0(4) . . ?
C42 C43 C44 121.4(4) . . ?
C43 C44 C39 117.4(4) . . ?
C43 C44 C45 120.4(4) . . ?
C39 C44 C45 122.2(4) . . ?
C54 C47 C48 124.7(4) . . ?
C54 C47 Mo1 99.7(3) . . ?
C48 C47 Mo1 134.8(3) . . ?
C53 C48 C49 118.0(4) . . ?
C53 C48 C47 120.4(4) . . ?
C49 C48 C47 121.5(4) . . ?
C50 C49 C48 120.9(4) . . ?
C51 C50 C49 120.3(5) . . ?
C52 C51 C50 119.5(4) . . ?
C51 C52 C53 120.4(4) . . ?
C48 C53 C52 120.7(4) . . ?
C47 C54 C38 102.2(4) . . ?
C47 C54 C55 125.8(4) . . ?
C38 C54 C55 132.0(3) . . ?
C60 C55 C56 118.6(4) . . ?
C60 C55 C54 121.5(4) . . ?
C56 C55 C54 119.9(4) . . ?
C57 C56 C55 120.9(4) . . ?
C56 C57 C58 119.5(4) . . ?
C59 C58 C57 120.2(4) . . ?
C58 C59 C60 120.0(4) . . ?
C59 C60 C55 120.7(4) . . ?
F2 B1 F1 111.0(4) . . ?
F2 B1 F3 108.3(5) . . ?
F1 B1 F3 108.7(4) . . ?
F2 B1 F4 108.7(4) . . ?
F1 B1 F4 111.1(4) . . ?
F3 B1 F4 109.0(4) . . ?
F102 B101 F103 111.1(5) . . ?
F102 B101 F104 110.0(5) . . ?
F103 B101 F104 110.1(5) . . ?
F102 B101 F101 108.7(6) . . ?
F103 B101 F101 111.8(5) . . ?
F104 B101 F101 105.0(5) . . ?
Cl2 C100 Cl1 111.2(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C11 2.116(4) . ?
Mo1 C20 2.128(4) . ?
Mo1 C29 2.134(4) . ?
Mo1 C38 2.202(4) . ?
Mo1 C47 2.228(4) . ?
Mo1 C4 2.310(4) . ?
Mo1 C5 2.341(4) . ?
Mo1 C3 2.361(4) . ?
Mo1 C1 2.402(4) . ?
Mo1 C2 2.433(4) . ?
N1 C11 1.152(5) . ?
N1 C12 1.420(5) . ?
N2 C20 1.149(5) . ?
N2 C21 1.416(5) . ?
N3 C29 1.157(5) . ?
N3 C30 1.425(5) . ?
N4 C38 1.316(5) . ?
N4 C39 1.457(5) . ?
C1 C2 1.412(5) . ?
C1 C5 1.447(5) . ?
C1 C6 1.501(5) . ?
C2 C3 1.418(5) . ?
C2 C7 1.488(5) . ?
C3 C4 1.442(5) . ?
C3 C8 1.503(5) . ?
C4 C5 1.429(5) . ?
C4 C9 1.504(5) . ?
C5 C10 1.486(5) . ?
C12 C13 1.389(6) . ?
C12 C17 1.400(6) . ?
C13 C14 1.405(6) . ?
C13 C19 1.490(6) . ?
C14 C15 1.376(6) . ?
C15 C16 1.370(6) . ?
C16 C17 1.386(6) . ?
C17 C18 1.488(6) . ?
C21 C26 1.397(6) . ?
C21 C22 1.401(5) . ?
C22 C23 1.377(6) . ?
C22 C27 1.508(6) . ?
C23 C24 1.387(6) . ?
C24 C25 1.383(6) . ?
C25 C26 1.384(6) . ?
C26 C28 1.501(6) . ?
C30 C35 1.386(6) . ?
C30 C31 1.397(6) . ?
C31 C32 1.395(7) . ?
C31 C37 1.501(7) . ?
C32 C33 1.367(8) . ?
C33 C34 1.372(8) . ?
C34 C35 1.397(7) . ?
C35 C36 1.504(7) . ?
C38 C54 1.457(5) . ?
C39 C40 1.389(6) . ?
C39 C44 1.400(5) . ?
C40 C41 1.392(6) . ?
C40 C46 1.516(6) . ?
C41 C42 1.384(6) . ?
C42 C43 1.378(6) . ?
C43 C44 1.381(6) . ?
C44 C45 1.500(6) . ?
C47 C54 1.367(5) . ?
C47 C48 1.479(5) . ?
C48 C53 1.381(5) . ?
C48 C49 1.384(6) . ?
C49 C50 1.384(6) . ?
C50 C51 1.376(6) . ?
C51 C52 1.362(6) . ?
C52 C53 1.395(6) . ?
C54 C55 1.485(6) . ?
C55 C60 1.391(5) . ?
C55 C56 1.394(6) . ?
C56 C57 1.378(6) . ?
C57 C58 1.394(6) . ?
C58 C59 1.374(6) . ?
C59 C60 1.384(6) . ?
B1 F2 1.352(6) . ?
B1 F1 1.362(6) . ?
B1 F3 1.373(6) . ?
B1 F4 1.392(6) . ?
B101 F102 1.353(7) . ?
B101 F103 1.356(7) . ?
B101 F104 1.362(7) . ?
B101 F101 1.365(8) . ?
C100 Cl2 1.729(7) . ?
C100 Cl1 1.760(8) . ?
